3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one

C19H29N5O5 — CID 4085180

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(OC)nc(CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C19H29N5O5/c1-27-16-13-17(28-2)21-15(20-16)3-4-18(25)23-7-5-22(6-8-23)14-19(26)24-9-11-29-12-10-24/h13H,3-12,14H2,1-2H3
InChIKeyCOWLMEZPFRFEGI-UHFFFAOYSA-N
MW407.47 g/mol
LogP-0.57
Rot. Bonds7

About 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one

3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one (PubChem CID 4085180) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one
PubChem CID4085180
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(OC)nc(CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIInChI=1S/C19H29N5O5/c1-27-16-13-17(28-2)21-15(20-16)3-4-18(25)23-7-5-22(6-8-23)14-19(26)24-9-11-29-12-10-24/h13H,3-12,14H2,1-2H3
InChIKeyCOWLMEZPFRFEGI-UHFFFAOYSA-N
XLogP-0.57
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one (CID 4085180) is 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one is COc1cc(OC)nc(CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one?
The InChIKey is COWLMEZPFRFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-27-16-13-17(28-2)21-15(20-16)3-4-18(25)23-7-5-22(6-8-23)14-19(26)24-9-11-29-12-10-24/h13H,3-12,14H2,1-2H3.
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one?
3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one has a molecular weight of 407.47 g/mol, XLogP of -0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4085180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).